Fluorine in PDB 6ibf: Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Enzymatic activity of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417:
3.1.4.53;
Protein crystallography data
The structure of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417, PDB code: 6ibf
was solved by
A.K.Singh,
D.G.Brown,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
80.11 /
2.31
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
98.476,
110.511,
160.298,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.3 /
26.2
|
Other elements in 6ibf:
The structure of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
(pdb code 6ibf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417, PDB code: 6ibf:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F513
b:94.7
occ:1.00
|
F1
|
A:4I7513
|
0.0
|
94.7
|
1.0
|
C15
|
A:4I7513
|
1.3
|
89.5
|
1.0
|
F2
|
A:4I7513
|
2.1
|
1.0
|
1.0
|
F3
|
A:4I7513
|
2.1
|
0.0
|
1.0
|
C14
|
A:4I7513
|
2.3
|
80.4
|
1.0
|
C13
|
A:4I7513
|
2.7
|
82.8
|
1.0
|
C23
|
A:4I7513
|
3.0
|
0.8
|
1.0
|
C26
|
A:4I7513
|
3.1
|
0.7
|
1.0
|
C22
|
A:4I7513
|
3.4
|
0.2
|
1.0
|
C25
|
A:4I7513
|
3.5
|
0.5
|
1.0
|
N4
|
A:4I7513
|
3.5
|
0.4
|
1.0
|
S1
|
A:4I7513
|
3.6
|
0.2
|
1.0
|
C9
|
A:4I7513
|
3.7
|
73.4
|
1.0
|
N5
|
A:4I7513
|
3.8
|
0.5
|
1.0
|
C27
|
A:4I7513
|
3.8
|
0.5
|
1.0
|
C24
|
A:4I7513
|
3.8
|
0.6
|
1.0
|
CG
|
A:MET357
|
3.9
|
83.5
|
0.5
|
SD
|
A:MET357
|
4.0
|
84.4
|
0.5
|
C12
|
A:4I7513
|
4.0
|
80.3
|
1.0
|
N3
|
A:4I7513
|
4.2
|
89.2
|
1.0
|
C8
|
A:4I7513
|
4.3
|
67.3
|
1.0
|
CE
|
A:MET357
|
4.4
|
80.5
|
0.5
|
O
|
A:SER368
|
4.5
|
51.8
|
1.0
|
C10
|
A:4I7513
|
4.7
|
78.5
|
1.0
|
OG
|
A:SER368
|
4.8
|
77.5
|
1.0
|
C11
|
A:4I7513
|
4.9
|
79.7
|
1.0
|
CB
|
A:PHE372
|
4.9
|
50.3
|
1.0
|
C19
|
A:4I7513
|
4.9
|
80.5
|
1.0
|
C20
|
A:4I7513
|
5.0
|
83.8
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F513
b:1.0
occ:1.00
|
F2
|
A:4I7513
|
0.0
|
1.0
|
1.0
|
C15
|
A:4I7513
|
1.3
|
89.5
|
1.0
|
F1
|
A:4I7513
|
2.1
|
94.7
|
1.0
|
F3
|
A:4I7513
|
2.1
|
0.0
|
1.0
|
C14
|
A:4I7513
|
2.4
|
80.4
|
1.0
|
C8
|
A:4I7513
|
2.9
|
67.3
|
1.0
|
CB
|
A:PHE372
|
2.9
|
50.3
|
1.0
|
C9
|
A:4I7513
|
2.9
|
73.4
|
1.0
|
O
|
A:SER368
|
3.0
|
51.8
|
1.0
|
CA
|
A:PHE372
|
3.5
|
51.4
|
1.0
|
C13
|
A:4I7513
|
3.5
|
82.8
|
1.0
|
N
|
A:PHE372
|
3.5
|
51.4
|
1.0
|
CG
|
A:PHE372
|
3.6
|
49.5
|
1.0
|
CD1
|
A:PHE372
|
3.7
|
51.2
|
1.0
|
C
|
A:SER368
|
3.9
|
54.5
|
1.0
|
S1
|
A:4I7513
|
4.0
|
0.2
|
1.0
|
C24
|
A:4I7513
|
4.3
|
0.6
|
1.0
|
C10
|
A:4I7513
|
4.3
|
78.5
|
1.0
|
C23
|
A:4I7513
|
4.3
|
0.8
|
1.0
|
O2
|
A:4I7513
|
4.3
|
65.5
|
1.0
|
CA
|
A:SER368
|
4.4
|
58.5
|
1.0
|
C25
|
A:4I7513
|
4.5
|
0.5
|
1.0
|
C26
|
A:4I7513
|
4.6
|
0.7
|
1.0
|
CB
|
A:SER368
|
4.6
|
63.2
|
1.0
|
C
|
A:GLY371
|
4.6
|
52.4
|
1.0
|
C12
|
A:4I7513
|
4.7
|
80.3
|
1.0
|
CD2
|
A:PHE372
|
4.7
|
47.6
|
1.0
|
CE1
|
A:PHE372
|
4.8
|
48.2
|
1.0
|
N
|
A:GLN369
|
4.9
|
46.2
|
1.0
|
OG
|
A:SER368
|
4.9
|
77.5
|
1.0
|
C
|
A:PHE372
|
5.0
|
47.7
|
1.0
|
C22
|
A:4I7513
|
5.0
|
0.2
|
1.0
|
C11
|
A:4I7513
|
5.0
|
79.7
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F513
b:0.0
occ:1.00
|
F3
|
A:4I7513
|
0.0
|
0.0
|
1.0
|
C15
|
A:4I7513
|
1.3
|
89.5
|
1.0
|
F2
|
A:4I7513
|
2.1
|
1.0
|
1.0
|
F1
|
A:4I7513
|
2.1
|
94.7
|
1.0
|
C14
|
A:4I7513
|
2.4
|
80.4
|
1.0
|
C9
|
A:4I7513
|
3.1
|
73.4
|
1.0
|
S1
|
A:4I7513
|
3.2
|
0.2
|
1.0
|
C23
|
A:4I7513
|
3.3
|
0.8
|
1.0
|
C13
|
A:4I7513
|
3.3
|
82.8
|
1.0
|
C8
|
A:4I7513
|
3.3
|
67.3
|
1.0
|
CD1
|
A:PHE372
|
3.3
|
51.2
|
1.0
|
C22
|
A:4I7513
|
3.5
|
0.2
|
1.0
|
C18
|
A:4I7513
|
3.5
|
70.8
|
1.0
|
N3
|
A:4I7513
|
3.5
|
89.2
|
1.0
|
C17
|
A:4I7513
|
3.7
|
74.0
|
1.0
|
C19
|
A:4I7513
|
3.8
|
80.5
|
1.0
|
CG
|
A:PHE372
|
4.0
|
49.5
|
1.0
|
CE1
|
A:PHE372
|
4.1
|
48.2
|
1.0
|
CB
|
A:PHE372
|
4.1
|
50.3
|
1.0
|
C26
|
A:4I7513
|
4.1
|
0.7
|
1.0
|
N1
|
A:4I7513
|
4.2
|
64.2
|
1.0
|
C24
|
A:4I7513
|
4.2
|
0.6
|
1.0
|
C6
|
A:4I7513
|
4.3
|
61.7
|
1.0
|
C20
|
A:4I7513
|
4.3
|
83.8
|
1.0
|
N5
|
A:4I7513
|
4.4
|
0.5
|
1.0
|
C10
|
A:4I7513
|
4.4
|
78.5
|
1.0
|
C12
|
A:4I7513
|
4.5
|
80.3
|
1.0
|
CA
|
A:PHE372
|
4.5
|
51.4
|
1.0
|
C25
|
A:4I7513
|
4.6
|
0.5
|
1.0
|
O2
|
A:4I7513
|
4.6
|
65.5
|
1.0
|
N2
|
A:4I7513
|
4.7
|
64.9
|
1.0
|
C21
|
A:4I7513
|
4.7
|
79.5
|
1.0
|
C7
|
A:4I7513
|
4.9
|
60.9
|
1.0
|
N4
|
A:4I7513
|
4.9
|
0.4
|
1.0
|
C11
|
A:4I7513
|
5.0
|
79.7
|
1.0
|
C27
|
A:4I7513
|
5.0
|
0.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F513
b:93.4
occ:1.00
|
F1
|
B:4I7513
|
0.0
|
93.4
|
1.0
|
C15
|
B:4I7513
|
1.3
|
88.2
|
1.0
|
F2
|
B:4I7513
|
2.1
|
84.3
|
1.0
|
F3
|
B:4I7513
|
2.1
|
96.0
|
1.0
|
C14
|
B:4I7513
|
2.4
|
75.6
|
1.0
|
C13
|
B:4I7513
|
2.7
|
71.1
|
1.0
|
C23
|
B:4I7513
|
2.8
|
0.2
|
1.0
|
C22
|
B:4I7513
|
3.1
|
96.5
|
1.0
|
C26
|
B:4I7513
|
3.1
|
0.1
|
1.0
|
S1
|
B:4I7513
|
3.2
|
0.9
|
1.0
|
C24
|
B:4I7513
|
3.5
|
0.8
|
1.0
|
C25
|
B:4I7513
|
3.6
|
0.6
|
1.0
|
C9
|
B:4I7513
|
3.7
|
66.7
|
1.0
|
N5
|
B:4I7513
|
3.7
|
98.5
|
1.0
|
N4
|
B:4I7513
|
3.7
|
0.9
|
1.0
|
N3
|
B:4I7513
|
3.8
|
85.2
|
1.0
|
C27
|
B:4I7513
|
3.9
|
98.5
|
1.0
|
C12
|
B:4I7513
|
4.1
|
74.3
|
1.0
|
C8
|
B:4I7513
|
4.3
|
59.7
|
1.0
|
C20
|
B:4I7513
|
4.4
|
81.7
|
1.0
|
C19
|
B:4I7513
|
4.7
|
79.0
|
1.0
|
C10
|
B:4I7513
|
4.8
|
73.5
|
1.0
|
OG
|
B:SER368
|
4.8
|
53.9
|
1.0
|
C21
|
B:4I7513
|
4.8
|
74.1
|
1.0
|
C11
|
B:4I7513
|
4.9
|
75.8
|
1.0
|
O
|
B:SER368
|
5.0
|
43.6
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F513
b:84.3
occ:1.00
|
F2
|
B:4I7513
|
0.0
|
84.3
|
1.0
|
C15
|
B:4I7513
|
1.3
|
88.2
|
1.0
|
F3
|
B:4I7513
|
2.1
|
96.0
|
1.0
|
F1
|
B:4I7513
|
2.1
|
93.4
|
1.0
|
C14
|
B:4I7513
|
2.4
|
75.6
|
1.0
|
C8
|
B:4I7513
|
3.0
|
59.7
|
1.0
|
C9
|
B:4I7513
|
3.0
|
66.7
|
1.0
|
CB
|
B:PHE372
|
3.3
|
32.1
|
1.0
|
O
|
B:SER368
|
3.4
|
43.6
|
1.0
|
S1
|
B:4I7513
|
3.5
|
0.9
|
1.0
|
C13
|
B:4I7513
|
3.5
|
71.1
|
1.0
|
CA
|
B:PHE372
|
3.5
|
34.5
|
1.0
|
N
|
B:PHE372
|
3.6
|
38.6
|
1.0
|
CG
|
B:PHE372
|
3.9
|
31.8
|
1.0
|
C24
|
B:4I7513
|
3.9
|
0.8
|
1.0
|
CD1
|
B:PHE372
|
3.9
|
31.7
|
1.0
|
C
|
B:SER368
|
4.1
|
48.2
|
1.0
|
C23
|
B:4I7513
|
4.1
|
0.2
|
1.0
|
C10
|
B:4I7513
|
4.3
|
73.5
|
1.0
|
O2
|
B:4I7513
|
4.4
|
53.6
|
1.0
|
CA
|
B:SER368
|
4.4
|
47.4
|
1.0
|
CB
|
B:SER368
|
4.4
|
45.8
|
1.0
|
C
|
B:GLY371
|
4.5
|
41.2
|
1.0
|
C25
|
B:4I7513
|
4.6
|
0.6
|
1.0
|
C26
|
B:4I7513
|
4.6
|
0.1
|
1.0
|
C12
|
B:4I7513
|
4.7
|
74.3
|
1.0
|
C22
|
B:4I7513
|
4.7
|
96.5
|
1.0
|
OG
|
B:SER368
|
4.8
|
53.9
|
1.0
|
CD2
|
B:PHE372
|
4.9
|
31.4
|
1.0
|
N3
|
B:4I7513
|
4.9
|
85.2
|
1.0
|
C11
|
B:4I7513
|
5.0
|
75.8
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F513
b:96.0
occ:1.00
|
F3
|
B:4I7513
|
0.0
|
96.0
|
1.0
|
C15
|
B:4I7513
|
1.3
|
88.2
|
1.0
|
F2
|
B:4I7513
|
2.1
|
84.3
|
1.0
|
F1
|
B:4I7513
|
2.1
|
93.4
|
1.0
|
C14
|
B:4I7513
|
2.4
|
75.6
|
1.0
|
S1
|
B:4I7513
|
3.1
|
0.9
|
1.0
|
N3
|
B:4I7513
|
3.1
|
85.2
|
1.0
|
C9
|
B:4I7513
|
3.1
|
66.7
|
1.0
|
C8
|
B:4I7513
|
3.2
|
59.7
|
1.0
|
C23
|
B:4I7513
|
3.3
|
0.2
|
1.0
|
C22
|
B:4I7513
|
3.3
|
96.5
|
1.0
|
C13
|
B:4I7513
|
3.3
|
71.1
|
1.0
|
C18
|
B:4I7513
|
3.4
|
69.6
|
1.0
|
C19
|
B:4I7513
|
3.4
|
79.0
|
1.0
|
C21
|
B:4I7513
|
3.6
|
74.1
|
1.0
|
C20
|
B:4I7513
|
3.7
|
81.7
|
1.0
|
CD1
|
B:PHE372
|
3.8
|
31.7
|
1.0
|
C17
|
B:4I7513
|
4.1
|
66.8
|
1.0
|
C24
|
B:4I7513
|
4.2
|
0.8
|
1.0
|
N5
|
B:4I7513
|
4.3
|
98.5
|
1.0
|
C26
|
B:4I7513
|
4.3
|
0.1
|
1.0
|
CG
|
B:PHE372
|
4.3
|
31.8
|
1.0
|
C10
|
B:4I7513
|
4.4
|
73.5
|
1.0
|
C6
|
B:4I7513
|
4.4
|
49.3
|
1.0
|
CE1
|
B:PHE372
|
4.4
|
32.3
|
1.0
|
N1
|
B:4I7513
|
4.4
|
52.4
|
1.0
|
CB
|
B:PHE372
|
4.4
|
32.1
|
1.0
|
O2
|
B:4I7513
|
4.5
|
53.6
|
1.0
|
C12
|
B:4I7513
|
4.5
|
74.3
|
1.0
|
CA
|
B:PHE372
|
4.8
|
34.5
|
1.0
|
C25
|
B:4I7513
|
4.8
|
0.6
|
1.0
|
N2
|
B:4I7513
|
4.8
|
54.4
|
1.0
|
C7
|
B:4I7513
|
4.9
|
51.2
|
1.0
|
C11
|
B:4I7513
|
5.0
|
75.8
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F508
b:62.5
occ:1.00
|
F1
|
C:4I7508
|
0.0
|
62.5
|
1.0
|
C15
|
C:4I7508
|
1.3
|
60.9
|
1.0
|
F2
|
C:4I7508
|
2.1
|
69.0
|
1.0
|
F3
|
C:4I7508
|
2.1
|
60.7
|
1.0
|
C14
|
C:4I7508
|
2.4
|
59.3
|
1.0
|
C13
|
C:4I7508
|
2.7
|
61.1
|
1.0
|
C23
|
C:4I7508
|
3.2
|
98.2
|
1.0
|
C22
|
C:4I7508
|
3.3
|
81.4
|
1.0
|
C26
|
C:4I7508
|
3.5
|
96.9
|
1.0
|
N5
|
C:4I7508
|
3.6
|
85.6
|
1.0
|
C9
|
C:4I7508
|
3.7
|
55.9
|
1.0
|
C27
|
C:4I7508
|
3.8
|
89.7
|
1.0
|
N4
|
C:4I7508
|
3.8
|
87.1
|
1.0
|
N3
|
C:4I7508
|
3.8
|
64.9
|
1.0
|
S1
|
C:4I7508
|
3.9
|
1.0
|
1.0
|
C12
|
C:4I7508
|
4.0
|
66.0
|
1.0
|
C25
|
C:4I7508
|
4.2
|
0.5
|
1.0
|
C24
|
C:4I7508
|
4.2
|
0.4
|
1.0
|
CE
|
C:MET357
|
4.3
|
77.1
|
0.5
|
C8
|
C:4I7508
|
4.3
|
54.0
|
1.0
|
CG
|
C:MET357
|
4.4
|
81.3
|
0.5
|
CB
|
C:MET357
|
4.4
|
79.7
|
0.5
|
C19
|
C:4I7508
|
4.6
|
57.5
|
1.0
|
C20
|
C:4I7508
|
4.6
|
59.1
|
1.0
|
C10
|
C:4I7508
|
4.7
|
63.2
|
1.0
|
C11
|
C:4I7508
|
4.9
|
65.5
|
1.0
|
C17
|
C:4I7508
|
5.0
|
50.6
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F508
b:69.0
occ:1.00
|
F2
|
C:4I7508
|
0.0
|
69.0
|
1.0
|
C15
|
C:4I7508
|
1.3
|
60.9
|
1.0
|
F1
|
C:4I7508
|
2.1
|
62.5
|
1.0
|
F3
|
C:4I7508
|
2.1
|
60.7
|
1.0
|
C14
|
C:4I7508
|
2.3
|
59.3
|
1.0
|
C8
|
C:4I7508
|
2.9
|
54.0
|
1.0
|
C9
|
C:4I7508
|
2.9
|
55.9
|
1.0
|
CB
|
C:PHE372
|
3.2
|
47.1
|
1.0
|
C13
|
C:4I7508
|
3.5
|
61.1
|
1.0
|
O
|
C:SER368
|
3.5
|
46.9
|
1.0
|
CA
|
C:PHE372
|
3.7
|
46.2
|
1.0
|
CD1
|
C:PHE372
|
3.7
|
47.4
|
1.0
|
CG
|
C:PHE372
|
3.7
|
46.8
|
1.0
|
N
|
C:PHE372
|
3.9
|
43.8
|
1.0
|
C10
|
C:4I7508
|
4.3
|
63.2
|
1.0
|
O2
|
C:4I7508
|
4.3
|
49.9
|
1.0
|
C
|
C:SER368
|
4.3
|
52.2
|
1.0
|
CB
|
C:SER368
|
4.6
|
54.2
|
1.0
|
C12
|
C:4I7508
|
4.7
|
66.0
|
1.0
|
CA
|
C:SER368
|
4.8
|
54.7
|
1.0
|
CE1
|
C:PHE372
|
4.8
|
47.7
|
1.0
|
CD2
|
C:PHE372
|
4.8
|
44.1
|
1.0
|
CE
|
C:MET357
|
4.9
|
77.1
|
0.5
|
C
|
C:GLY371
|
4.9
|
46.4
|
1.0
|
C23
|
C:4I7508
|
4.9
|
98.2
|
1.0
|
C11
|
C:4I7508
|
5.0
|
65.5
|
1.0
|
S1
|
C:4I7508
|
5.0
|
1.0
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F508
b:60.7
occ:1.00
|
F3
|
C:4I7508
|
0.0
|
60.7
|
1.0
|
C15
|
C:4I7508
|
1.3
|
60.9
|
1.0
|
F1
|
C:4I7508
|
2.1
|
62.5
|
1.0
|
F2
|
C:4I7508
|
2.1
|
69.0
|
1.0
|
C14
|
C:4I7508
|
2.3
|
59.3
|
1.0
|
C9
|
C:4I7508
|
3.1
|
55.9
|
1.0
|
C13
|
C:4I7508
|
3.3
|
61.1
|
1.0
|
C8
|
C:4I7508
|
3.3
|
54.0
|
1.0
|
C17
|
C:4I7508
|
3.5
|
50.6
|
1.0
|
N3
|
C:4I7508
|
3.5
|
64.9
|
1.0
|
CD1
|
C:PHE372
|
3.6
|
47.4
|
1.0
|
C18
|
C:4I7508
|
3.6
|
54.0
|
1.0
|
C19
|
C:4I7508
|
3.7
|
57.5
|
1.0
|
C22
|
C:4I7508
|
3.7
|
81.4
|
1.0
|
N1
|
C:4I7508
|
3.9
|
49.4
|
1.0
|
C23
|
C:4I7508
|
4.0
|
98.2
|
1.0
|
CE1
|
C:PHE372
|
4.1
|
47.7
|
1.0
|
C20
|
C:4I7508
|
4.2
|
59.1
|
1.0
|
C6
|
C:4I7508
|
4.2
|
50.0
|
1.0
|
S1
|
C:4I7508
|
4.2
|
1.0
|
1.0
|
CG
|
C:PHE372
|
4.3
|
46.8
|
1.0
|
N2
|
C:4I7508
|
4.3
|
49.7
|
1.0
|
C10
|
C:4I7508
|
4.4
|
63.2
|
1.0
|
C21
|
C:4I7508
|
4.4
|
54.9
|
1.0
|
N5
|
C:4I7508
|
4.5
|
85.6
|
1.0
|
CB
|
C:PHE372
|
4.5
|
47.1
|
1.0
|
C12
|
C:4I7508
|
4.5
|
66.0
|
1.0
|
O2
|
C:4I7508
|
4.5
|
49.9
|
1.0
|
CD1
|
C:ILE376
|
4.8
|
56.1
|
1.0
|
C7
|
C:4I7508
|
4.8
|
53.6
|
1.0
|
C26
|
C:4I7508
|
4.9
|
96.9
|
1.0
|
C11
|
C:4I7508
|
4.9
|
65.5
|
1.0
|
CA
|
C:PHE372
|
4.9
|
46.2
|
1.0
|
C16
|
C:4I7508
|
5.0
|
47.9
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 6ibf
Go back to
Fluorine Binding Sites List in 6ibf
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human Phosphodiesterase 4D2 Catalytic Domain with Inhibitor Npd-417 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F520
b:86.0
occ:1.00
|
F1
|
D:4I7520
|
0.0
|
86.0
|
1.0
|
C15
|
D:4I7520
|
1.3
|
82.5
|
1.0
|
F2
|
D:4I7520
|
2.1
|
87.9
|
1.0
|
F3
|
D:4I7520
|
2.1
|
79.7
|
1.0
|
C14
|
D:4I7520
|
2.4
|
77.8
|
1.0
|
C9
|
D:4I7520
|
3.1
|
66.3
|
1.0
|
C8
|
D:4I7520
|
3.1
|
59.8
|
1.0
|
N3
|
D:4I7520
|
3.3
|
74.1
|
1.0
|
S1
|
D:4I7520
|
3.3
|
0.3
|
1.0
|
C20
|
D:4I7520
|
3.3
|
70.2
|
1.0
|
C13
|
D:4I7520
|
3.4
|
73.2
|
1.0
|
CD1
|
D:PHE372
|
3.5
|
37.8
|
1.0
|
C18
|
D:4I7520
|
3.6
|
61.0
|
1.0
|
C19
|
D:4I7520
|
3.7
|
65.7
|
1.0
|
C23
|
D:4I7520
|
3.7
|
0.3
|
1.0
|
C22
|
D:4I7520
|
3.7
|
96.3
|
1.0
|
CG
|
D:PHE372
|
3.9
|
38.8
|
1.0
|
CB
|
D:PHE372
|
4.0
|
37.0
|
1.0
|
C6
|
D:4I7520
|
4.1
|
52.8
|
1.0
|
CE1
|
D:PHE372
|
4.2
|
38.2
|
1.0
|
N1
|
D:4I7520
|
4.2
|
52.1
|
1.0
|
C10
|
D:4I7520
|
4.4
|
69.7
|
1.0
|
O2
|
D:4I7520
|
4.4
|
53.3
|
1.0
|
C21
|
D:4I7520
|
4.5
|
63.2
|
1.0
|
C17
|
D:4I7520
|
4.5
|
58.0
|
1.0
|
C24
|
D:4I7520
|
4.5
|
0.6
|
1.0
|
C12
|
D:4I7520
|
4.6
|
76.3
|
1.0
|
CA
|
D:PHE372
|
4.6
|
33.8
|
1.0
|
C7
|
D:4I7520
|
4.6
|
48.3
|
1.0
|
N5
|
D:4I7520
|
4.8
|
95.4
|
1.0
|
C26
|
D:4I7520
|
4.8
|
0.4
|
1.0
|
CD2
|
D:PHE372
|
4.8
|
42.8
|
1.0
|
N2
|
D:4I7520
|
4.9
|
50.0
|
1.0
|
C11
|
D:4I7520
|
5.0
|
74.7
|
1.0
|
|
Reference:
A.K.Singh,
D.G.Brown.
HPDE4D2 Structure with Inhibitor Npd-417 To Be Published.
Page generated: Thu Aug 1 21:25:24 2024
|